vibrational_modes
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vibrational_modes [2011/02/18 13:13] 127.0.0.1 external edit |
vibrational_modes [2013/06/21 13:01] vlada |
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| Parametters of dynamical matrix calculation are set in file ''dyn.optional'' placed in work directory. | Parametters of dynamical matrix calculation are set in file ''dyn.optional'' placed in work directory. | ||
| - | === dyn.optional: === | + | Calculation of all vibrational modes |
| + | === dyn.optional: === | ||
| + | |||
| + | <code> | ||
| + | 0.03 !elementary displacement | ||
| + | 1 1 1 !dimension vector | ||
| + | dyn.dat !output file | ||
| + | .false. !flag on when only some of atoms are moved, otherwise move all atoms | ||
| + | |||
| + | </code> | ||
| + | Calculation of vibrational modes only for selected atoms | ||
| + | === dyn.optional: === | ||
| <code> | <code> | ||
| Line 33: | Line 44: | ||
| 4 | 4 | ||
| </code> | </code> | ||
| + | |||
| The vibrational modes are writen into file ''out''. | The vibrational modes are writen into file ''out''. | ||
| {{:benzen:benzen_modes.png|vibrational modes}} | {{:benzen:benzen_modes.png|vibrational modes}} | ||
vibrational_modes.txt · Last modified: 2014/09/12 15:41 (external edit)
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